GENERAL INFO

Title: 000085999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -425.992902439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6479 3.3261 -0.7127 3.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1126 -66.9039 -60.9463 -7.9583 1.0296 1.3034

JOB |

Energies

Energy Value Units
SCF Done: -425.992930232 Eh
Zero-point correction 0.207459 Eh
Thermal correction to Energy 0.218306 Eh
Thermal correction to Enthalpy 0.219250 Eh
Thermal correction to Gibbs Free Energy 0.170017 Eh
Sum of electronic and zero-point Energies -425.785471 Eh
Sum of electronic and thermal Energies -425.774625 Eh
Sum of electronic and thermal Enthalpies -425.773680 Eh
Sum of electronic and thermal Free Energies -425.822913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5414 -3.4325 -0.3620 3.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9613 -67.9999 -60.7087 -8.2007 -0.1961 -0.4866

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